N-(3-hydroxypropyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 212974
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCCO
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C17H21NO5/c1-10-12-5-6-14(22-3)11(2)16(12)23-17(21)13(10)9-15(20)18-7-4-8-19/h5-6,19H,4,7-9H2,1-3H3,(H,18,20)
• InChIKey: CHRSJEMQCKMERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164268884
• PubChem CID: 4966325

CALCULATED PROPERTIES

• Acid pKa: 14.673399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7449729
• LogD (pH = 7.4): 0.7449729
• Log P: 0.7449729
• Molar Refractivity: 85.8351 cm^3
• Polarizability: 32.89317 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds